methyl 4-(4-anilinoanilino)-4-oxobutanoate

C17H18N2O3 — CID 730573

IUPACmethyl 4-(4-anilinoanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H18N2O3/c1-22-17(21)12-11-16(20)19-15-9-7-14(8-10-15)18-13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3,(H,19,20)
InChIKeyBYGUTMZTFJFNNR-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.32
Rot. Bonds6

About methyl 4-(4-anilinoanilino)-4-oxobutanoate

methyl 4-(4-anilinoanilino)-4-oxobutanoate (PubChem CID 730573) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 4-(4-anilinoanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-anilinoanilino)-4-oxobutanoate
PubChem CID730573
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 4-(4-anilinoanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H18N2O3/c1-22-17(21)12-11-16(20)19-15-9-7-14(8-10-15)18-13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3,(H,19,20)
InChIKeyBYGUTMZTFJFNNR-UHFFFAOYSA-N
XLogP3.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4942197
N-(4-anilinophenyl)-3-(2-methoxyphenoxy)propanamide
CID 60520385
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate
CID 90879083
methyl 4-oxo-4-(4-sulfamoylanilino)butanoate
CID 721949
methyl 4-[4-[(2-hydroxybenzoyl)carbamoyl]anilino]-4-oxobutanoate
CID 57385260
N-(4-anilinophenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 52710157

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-anilinoanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-anilinoanilino)-4-oxobutanoate (CID 730573) is methyl 4-(4-anilinoanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-anilinoanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-anilinoanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of methyl 4-(4-anilinoanilino)-4-oxobutanoate?
The InChIKey is BYGUTMZTFJFNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-22-17(21)12-11-16(20)19-15-9-7-14(8-10-15)18-13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3,(H,19,20).
What are the key properties of methyl 4-(4-anilinoanilino)-4-oxobutanoate?
methyl 4-(4-anilinoanilino)-4-oxobutanoate has a molecular weight of 298.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-anilinoanilino)-4-oxobutanoate is sourced from PubChem (CID 730573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).